methyl 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]carbonylamino]-4-pyrrolidin-1-yl-benzoate

Systemtic Name: methyl 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]carbonylamino]-4-pyrrolidin-1-yl-benzoate Openeye Name: methyl 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoyl]amino]-4-pyrrolidin-1-yl-benzoate CAS Name: 3-[[[4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]-oxomethyl]amino]-4-(1-pyrrolidinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]amino]-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-[[4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoyl]amino]-4-pyrrolidino-benzoic acid methyl ester Formula: C22H22N6O5S MolecularWeight: 482.51228

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NC3=C(C=CC(=C3)C(=O)OC)N4CCCC4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NC3=C(C=CC(=C3)C(=O)OC)N4CCCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H22N6O5S/c1-26-13-23-25-22(26)34-19-8-6-14(12-18(19)28(31)32)20(29)24-16-11-15(21(30)33-2)5-7-17(16)27-9-3-4-10-27/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,29)